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add cuda_arch

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2024-10-11 12:31:41 +08:00
parent a10624305d
commit 777d8a0067
1 changed files with 4 additions and 0 deletions
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Dockerfile.gromacs
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@@ -147,6 +147,8 @@ ARG GROMACS_VERSION="2021.7"
ENV GROMACS_VERSION=${GROMACS_VERSION} ENV GROMACS_VERSION=${GROMACS_VERSION}
ENV GROMACS_HOME=/usr/local/gromacs-${GROMACS_VERSION}-plumed-${PLUMED_VERSION} ENV GROMACS_HOME=/usr/local/gromacs-${GROMACS_VERSION}-plumed-${PLUMED_VERSION}
ENV PATH=PATH=$GROMACS_HOME/bin:$PATH ENV PATH=PATH=$GROMACS_HOME/bin:$PATH
ARG CUDA_ARCH="75;86;89"
ENV CUDA_ARCH=${CUDA_ARCH}
RUN <<EOT RUN <<EOT
#!/bin/bash #!/bin/bash
wget -c https://ftp.gromacs.org/gromacs/gromacs-${GROMACS_VERSION}.tar.gz wget -c https://ftp.gromacs.org/gromacs/gromacs-${GROMACS_VERSION}.tar.gz
@@ -161,6 +163,8 @@ cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-${GROMACS_VERSION}-plumed-${P
-DGMX_BUILD_OWN_FFTW=ON \ -DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON \ -DREGRESSIONTEST_DOWNLOAD=ON \
-DGMX_GPU=CUDA \ -DGMX_GPU=CUDA \
-DGMX_CUDA_TARGET_COMPUTE="75;86;89" \
-DGMX_CUDA_TARGET_SM="75;86;89" \
-DGMX_MPI=ON -DGMX_MPI=ON
make -j$(nproc) make -j$(nproc)
make install make install